1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine

C9H14ClN3S — CID 54480537

IUPAC1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine
SMILESC=C(NC)N(CC)Cc1cnc(Cl)s1
InChIInChI=1S/C9H14ClN3S/c1-4-13(7(2)11-3)6-8-5-12-9(10)14-8/h5,11H,2,4,6H2,1,3H3
InChIKeyXORPXRGYIDEFII-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.31
Rot. Bonds5

About 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine

1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine (PubChem CID 54480537) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine
PubChem CID54480537
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine
SMILESC=C(NC)N(CC)Cc1cnc(Cl)s1
InChIInChI=1S/C9H14ClN3S/c1-4-13(7(2)11-3)6-8-5-12-9(10)14-8/h5,11H,2,4,6H2,1,3H3
InChIKeyXORPXRGYIDEFII-UHFFFAOYSA-N
XLogP2.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine?
The IUPAC name of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine (CID 54480537) is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine?
The canonical SMILES for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine is C=C(NC)N(CC)Cc1cnc(Cl)s1.
What is the InChIKey of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine?
The InChIKey is XORPXRGYIDEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c1-4-13(7(2)11-3)6-8-5-12-9(10)14-8/h5,11H,2,4,6H2,1,3H3.
What are the key properties of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine?
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine has a molecular weight of 231.75 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methylethene-1,1-diamine is sourced from PubChem (CID 54480537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).